6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

C28H27N5O2S — CID 136828933

About 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one

6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136828933) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 136828933
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one
• SMILES: CC(=NN1CCCC[C@@H]1c1cccnc1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C28H27N5O2S/c1-20(30-31-18-9-8-16-24(31)21-11-10-17-29-19-21)25-26(34)32(22-12-4-2-5-13-22)28(36)33(27(25)35)23-14-6-3-7-15-23/h2-7,10-15,17,19,24,34H,8-9,16,18H2,1H3/t24-/m1/s1
• InChIKey: QGVFBCXFAWNIGV-XMMPIXPASA-N
• XLogP: 5.41
• TPSA: 75.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one (CID 136828933) is 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one is CC(=NN1CCCC[C@@H]1c1cccnc1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O.

What is the InChIKey of 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?

The InChIKey is QGVFBCXFAWNIGV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-20(30-31-18-9-8-16-24(31)21-11-10-17-29-19-21)25-26(34)32(22-12-4-2-5-13-22)28(36)33(27(25)35)23-14-6-3-7-15-23/h2-7,10-15,17,19,24,34H,8-9,16,18H2,1H3/t24-/m1/s1.

What are the key properties of 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one?

6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 497.62 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-5-[C-methyl-N-[(2R)-2-pyridin-3-ylpiperidin-1-yl]carbonimidoyl]-1,3-diphenyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136828933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).